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- ChemComp-2IP: D-MYO-INOSITOL-1,4-BISPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: 2IP
NameName: D-myo-inositol-1,4-bisphosphate

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Chemical information

Composition
Formula: C6H14O12P2 / Number of atoms: 34 / Formula weight: 340.116 / Formal charge: 0
Others

1i9z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2IP / Model coordinates PDB-ID: 1I9Z
History
Create componentMar 27, 2001
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=P(OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1O)(O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O)[CH]1O[P](O)(O)=O
OpenEye OEToolkits 1.5.0C1(C(C(C(C(C1OP(=O)(O)O)O)O)OP(=O)(O)O)O)O

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SMILES CANONICAL

CACTVS 3.341O[C@@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O[P](O)(O)=O
OpenEye OEToolkits 1.5.0[C@@H]1([C@H](C([C@@H]([C@H](C1OP(=O)(O)O)O)O)OP(=O)(O)O)O)O

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InChI

InChI 1.03InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5-,6+/m1/s1

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InChIKey

InChI 1.03PELZSPZCXGTUMR-GTTIYYRPSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,2R,3R,4S,5R,6S)-2,3,5,6-tetrahydroxycyclohexane-1,4-diyl bis[dihydrogen (phosphate)]
OpenEye OEToolkits 1.5.0[(2S,3R,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxy-cyclohexyl] dihydrogen phosphate

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PDB entries

Showing all 2 items

PDB-1i9z:
CRYSTAL STRUCTURE OF INOSITOL POLYPHOSPHATE 5-PHOSPHATASE DOMAIN (IPP5C) OF SPSYNAPTOJANIN IN COMPLEX WITH INOSITOL (1,4)-BISPHOSPHATE AND CALCIUM ION

PDB-7kir:
Crystal structure of inositol polyphosphate 1-phosphatase (INPP1) D54A mutant in complex with inositol (1,4)-bisphosphate

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